Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport

Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricate...

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Autores: Alcón, Isaac|||0000-0002-7569-2000, Calogero, Gaetano|||0000-0003-3610-3231, Papior, Nick|||0000-0003-3038-1855, Antidormi, Aleandro|||0000-0002-5266-8147, Song, Kenan, Cummings, Aron|||0000-0003-2307-497X, Brandbyge, Mads|||0000-0002-0126-9824, Roche, Stephan|||0000-0003-0323-4665
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:264911
Acceso en línea:https://ddd.uab.cat/record/264911
https://dx.doi.org/urn:doi:10.1021/jacs.2c02178
Access Level:acceso abierto
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spelling Unveiling the multiradical character of the biphenylene network and its anisotropic charge transportAlcón, Isaac|||0000-0002-7569-2000Calogero, Gaetano|||0000-0003-3610-3231Papior, Nick|||0000-0003-3038-1855Antidormi, Aleandro|||0000-0002-5266-8147Song, KenanCummings, Aron|||0000-0003-2307-497XBrandbyge, Mads|||0000-0002-0126-9824Roche, Stephan|||0000-0003-0323-4665Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics. Here, using first principles calculations and quantum transport simulations, we provide new insights into some fundamental properties of BPN, which are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, which has important implications for the chemical reactivity of the 2D material under practical use conditions. The associated electronic band gap is highly sensitive to perturbations, as seen in finite temperature (300 K) molecular dynamics simulations, but the multiradical character remains stable. Furthermore, BPN is found to host in-plane anisotropic (spin-polarized) electrical transport, rooted in its intrinsic structural features, which suggests potential device functionality of interest for both nanoelectronics and spintronics. 22022-01-0120222022-01-01Articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/264911https://dx.doi.org/urn:doi:10.1021/jacs.2c02178reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengMinisterio de Ciencia e Innovación https://doi.org/10.13039/501100004837 FJC2019-038971-IMinisterio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2017-0706European Commission https://doi.org/10.13039/501100000780 881603open accesshttp://purl.org/coar/access_right/c_abf2Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2649112026-06-06T12:50:31Z
dc.title.none.fl_str_mv Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
title Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
spellingShingle Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
Alcón, Isaac|||0000-0002-7569-2000
title_short Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
title_full Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
title_fullStr Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
title_full_unstemmed Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
title_sort Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
dc.creator.none.fl_str_mv Alcón, Isaac|||0000-0002-7569-2000
Calogero, Gaetano|||0000-0003-3610-3231
Papior, Nick|||0000-0003-3038-1855
Antidormi, Aleandro|||0000-0002-5266-8147
Song, Kenan
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author Alcón, Isaac|||0000-0002-7569-2000
author_facet Alcón, Isaac|||0000-0002-7569-2000
Calogero, Gaetano|||0000-0003-3610-3231
Papior, Nick|||0000-0003-3038-1855
Antidormi, Aleandro|||0000-0002-5266-8147
Song, Kenan
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author_role author
author2 Calogero, Gaetano|||0000-0003-3610-3231
Papior, Nick|||0000-0003-3038-1855
Antidormi, Aleandro|||0000-0002-5266-8147
Song, Kenan
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author2_role author
author
author
author
author
author
author
description Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics. Here, using first principles calculations and quantum transport simulations, we provide new insights into some fundamental properties of BPN, which are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, which has important implications for the chemical reactivity of the 2D material under practical use conditions. The associated electronic band gap is highly sensitive to perturbations, as seen in finite temperature (300 K) molecular dynamics simulations, but the multiradical character remains stable. Furthermore, BPN is found to host in-plane anisotropic (spin-polarized) electrical transport, rooted in its intrinsic structural features, which suggests potential device functionality of interest for both nanoelectronics and spintronics.
publishDate 2022
dc.date.none.fl_str_mv 2
2022-01-01
2022
2022-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/264911
https://dx.doi.org/urn:doi:10.1021/jacs.2c02178
url https://ddd.uab.cat/record/264911
https://dx.doi.org/urn:doi:10.1021/jacs.2c02178
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Ciencia e Innovación https://doi.org/10.13039/501100004837 FJC2019-038971-I
Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2017-0706
European Commission https://doi.org/10.13039/501100000780 881603
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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